Details of the Drug

General Information of Drug (ID: DMQCRUG)

Drug Name

15-isobutyrylmiguanin

Synonyms

15-isobutyrylmiguanin

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

348.4

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H24O6
IUPAC Name: [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
Canonical SMILES: CC(C)C(=O)OC/C/1=C\\[C@@H]2[C@@H](CC(=O)/C(=C/CC1)/CO)C(=C)C(=O)O2
InChI: InChI=1S/C19H24O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15,17,20H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,17+/m0/s1
InChIKey: TXZUNEFLWSLHBF-UZBZFLIQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks. J Med Chem. 2006 Apr 6;49(7):2241-52.